propan-2-yl 2-({9-oxo-3-[2-oxo-2-(propan-2-yloxy)ethoxy]-9H-xanthen-1-yl}oxy)acetate

• ChemBase编号: 209619
• 分子式: C23H24O8
• 平均质量: 428.43186
• 单一同位素质量: 428.14711773
• SMILES: c12c(=O)c3c(oc1cc(cc2OCC(=O)OC(C)C)OCC(=O)OC(C)C)cccc3
• Canonical SMILES: CC(OC(=O)COc1cc(OCC(=O)OC(C)C)c2c(c1)oc1c(c2=O)cccc1)C
• InChI: InChI=1S/C23H24O8/c1-13(2)29-20(24)11-27-15-9-18(28-12-21(25)30-14(3)4)22-19(10-15)31-17-8-6-5-7-16(17)23(22)26/h5-10,13-14H,11-12H2,1-4H3
• InChIKey: MBBSSDDWHLICDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 2-({9-oxo-3-[2-oxo-2-(propan-2-yloxy)ethoxy]-9H-xanthen-1-yl}oxy)acetate
• IUPAC传统名: isopropyl 2-{[3-(2-isopropoxy-2-oxoethoxy)-9-oxoxanthen-1-yl]oxy}acetate

登记号

• PubChem SID: 164265529
• PubChem CID: 4835699

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4388185
• LogD (pH = 7.4): 3.4388185
• Log P: 3.4388185
• 摩尔折射率: 109.7849 cm^3
• 极化性: 43.341595 Å^3
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds